Crystal structures and conformers of CyMe4-BTBP

The crystal structure of new conformation of the CyMe4-BTBP ligand (ttc) has been presented. The ttt conformer of this compound in a form of THF solvate has been also crystallized. The geometries of six possible conformations (ttt, ttc, tct, tcc, ctc and ccc) of the CyMe4-BTBP ligand have been modeled in the gas phase and in solutions (MeOH and H2O) by DFT calculations using B3LYP/6-31G(d,p) method. According to the calculations, in the three different media the conformers with trans orientation of the N atoms in the bipyridyl moiety are the most stable.

2. Panak, P., & Geist, A. (2013). Complexation and extraction of trivalent actinides and lanthanides by tri- Fig. 3. The packing of the molecules of CyMe4-BTBP (ttc conformer) in the unit cell of 1. Fig. 4. The packing of the molecules of CyMe4-BTBP (ttt conformer) and THF in the unit cell of 2. The disorder of molecules is omitted for clarity. azinylpyridine N-donor ligands. Chem. Rev., 113(2), 1199-1236. DOI: 10.1021/cr3003399.[Crossref]